(1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

C19H20ClF3N2O2 — CID 171709332

IUPAC(1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCOc1ccc(C(F)(F)F)cc1-c1cc2n(c(=O)c1)C[C@@H]1CNC[C@H]2C1.Cl
InChIInChI=1S/C19H19F3N2O2.ClH/c1-26-17-3-2-14(19(20,21)22)7-15(17)12-5-16-13-4-11(8-23-9-13)10-24(16)18(25)6-12;/h2-3,5-7,11,13,23H,4,8-10H2,1H3;1H/t11-,13+;/m0./s1
InChIKeyYQZWEAIPLBVFBM-STEACBGWSA-N
MW400.83 g/mol
LogP3.67
Rot. Bonds2

About (1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

(1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 171709332) has the molecular formula C19H20ClF3N2O2 and a molecular weight of 400.83 g/mol. Its IUPAC name is (1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

Compound Name(1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
PubChem CID171709332
Molecular FormulaC19H20ClF3N2O2
Molecular Weight400.83 g/mol
Exact Mass400.12
IUPAC Name(1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCOc1ccc(C(F)(F)F)cc1-c1cc2n(c(=O)c1)C[C@@H]1CNC[C@H]2C1.Cl
InChIInChI=1S/C19H19F3N2O2.ClH/c1-26-17-3-2-14(19(20,21)22)7-15(17)12-5-16-13-4-11(8-23-9-13)10-24(16)18(25)6-12;/h2-3,5-7,11,13,23H,4,8-10H2,1H3;1H/t11-,13+;/m0./s1
InChIKeyYQZWEAIPLBVFBM-STEACBGWSA-N
XLogP3.67
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The IUPAC name of (1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (CID 171709332) is (1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.
What is the SMILES notation for (1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The canonical SMILES for (1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is COc1ccc(C(F)(F)F)cc1-c1cc2n(c(=O)c1)C[C@@H]1CNC[C@H]2C1.Cl.
What is the InChIKey of (1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The InChIKey is YQZWEAIPLBVFBM-STEACBGWSA-N. The full InChI is InChI=1S/C19H19F3N2O2.ClH/c1-26-17-3-2-14(19(20,21)22)7-15(17)12-5-16-13-4-11(8-23-9-13)10-24(16)18(25)6-12;/h2-3,5-7,11,13,23H,4,8-10H2,1H3;1H/t11-,13+;/m0./s1.
What are the key properties of (1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
(1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride has a molecular weight of 400.83 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 171709332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).